(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid

C12H18O3 — CID 88981521

IUPAC(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid
SMILESC/C(O)=C(\C=C/C1C(C)CC1C)C(=O)O
InChIInChI=1S/C12H18O3/c1-7-6-8(2)10(7)4-5-11(9(3)13)12(14)15/h4-5,7-8,10,13H,6H2,1-3H3,(H,14,15)/b5-4-,11-9-
InChIKeySRNMJMHGKAUSQR-JXWPTCDWSA-N
MW210.27 g/mol
LogP2.75
Rot. Bonds3

About (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid

(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid (PubChem CID 88981521) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid
PubChem CID88981521
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid
SMILESC/C(O)=C(\C=C/C1C(C)CC1C)C(=O)O
InChIInChI=1S/C12H18O3/c1-7-6-8(2)10(7)4-5-11(9(3)13)12(14)15/h4-5,7-8,10,13H,6H2,1-3H3,(H,14,15)/b5-4-,11-9-
InChIKeySRNMJMHGKAUSQR-JXWPTCDWSA-N
XLogP2.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 12613376
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CID 6476246
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CID 75089468
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CID 134980497
CID 134980497
CID 488132
CID 488132
CID 53654414
CID 53654414
CID 53898121
CID 53898121
CID 53951827
CID 53951827
CID 53996419
CID 53996419
CID 67848238
CID 67848238
CID 76529997
CID 76529997
CID 86733722
CID 86733722

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid?
The IUPAC name of (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid (CID 88981521) is (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid.
What is the SMILES notation for (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid?
The canonical SMILES for (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid is C/C(O)=C(\C=C/C1C(C)CC1C)C(=O)O.
What is the InChIKey of (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid?
The InChIKey is SRNMJMHGKAUSQR-JXWPTCDWSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-6-8(2)10(7)4-5-11(9(3)13)12(14)15/h4-5,7-8,10,13H,6H2,1-3H3,(H,14,15)/b5-4-,11-9-.
What are the key properties of (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid?
(Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-2-(2,4-dimethylcyclobutyl)ethenyl]-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 88981521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).